Educational repo: building a tiny MolFormer-style encoder transformer from scratch for chemists. Sister course to GNNs-For-Chemists.
Fine-tuned chemical language model for predicting molecular lipophilicity in drug design. Explores parameter-efficient fine-tuning strategies (LoRA, BitFit, IA3), layer freezing techniques, and influence-based data selection. Balances accuracy and computational efficiency for molecular property prediction tasks.
Predicting Critical Micelle Concentration (CMC) of Surfactants Using Machine Learning
CytoBridge: single-cell perturbation prediction with pathway-gated cross-attention; frozen benchmark for 'Beyond per-pair correlation: a drug-discrimination control exposes prediction collapse in single-cell multi-drug perturbation models'
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